Orbital tools

OrbTools

A collection of tools for working with orbitals

guess_orb(EC::ECInfo, guess::Symbol)

Calculate starting guess for MO coefficients. Type of initial guess for MO coefficients is given by guess.

See ScfOptions.guess for possible values.

guessposorb(EC::ECInfo, guess::Symbol)

Calculate starting guess for MO positron coefficients. Type of initial guess for MO coefficients is given by guess.

See ScfOptions.guess for possible values.

left_from_right_rotations(cMOr::SpinMatrix)

Calculate left biorthogonal rotation coefficients from right BO coefficients.

load_left_right_rotations(EC::ECInfo) -> (left::SpinMatrix, right::SpinMatrix)

Load (last) left and right orbital rotations from file WfOptions.dump.

If the type of the rotations does not contain the word biorthogonal, the same rotation is returned for left and right (can be checked with ===).

load_orbitals(EC::ECInfo; start::Bool=false)

Load (last) orbitals from file WfOptions.dump.

If start=true, load from wf.start instead. If the basis has changed, the orbitals will be projected onto the new basis. Returns ::SpinMatrix.

load_positron_orbitals(EC::ECInfo)

Load (last) positron orbitals from file WfOptions.dump.

Returns ::SpinMatrix.

load_rotations(EC::ECInfo)

Load (last) orbital rotations from file WfOptions.dump.

Returns ::SpinMatrix.

normalize_phase!(cMO)

Normalize the phase of the MO coefficients in cMO.

The phase is chosen such that the first largest coefficient is positive.

orbital_energies(EC::ECInfo, spincase::Symbol=:α)

Return orbital energies for a given spincase∈{:α,:β}.

project_onto_basis(cMO::SpinMatrix, old_basis::BasisSet, new_basis::BasisSet; check=false)

Project the MO coefficients onto a new basis.

If check is true, the function will check whether the projection is needed and return the same array cMO if it is not (i.e., it can be checked with ===).

rotate_orbs(EC::ECInfo, orb1, orb2, angle=90; spin::Symbol=:α)

Rotate orbitals orb1 and orb2 from WfOptions.dump by angle degrees. For unrestricted orbitals, spin can be :α or :β.

rotate_orbs!(cMO::Matrix, orb1, orb2, angle=90)

Rotate orbitals orb1 and orb2 from cMO by angle degrees.

cMO is a matrix of MO coefficients.

show_orbitals(EC::ECInfo, cMO::Matrix, basis::BasisSet, range=1:size(cMO,2)

Print the MO coefficients in cMO with respect to the atomic orbitals in basis.

range is a range of molecular orbitals to be printed.

show_orbitals(EC::ECInfo, range=nothing)

Print the MO coefficients in WfOptions.dump with respect to the atomic orbitals.

range is a range of molecular orbitals to be printed.

try_load_starting_orbitals(EC::ECInfo) -> (SpinMatrix, Bool)

Try to load starting orbitals from wf.start file.

If wf.start is set, load and project orbitals from that file.

Returns (cMO, loaded) where loaded indicates if orbitals were successfully loaded. If no orbitals are available, returns (SpinMatrix{Float64}(), false).

guess_hcore(EC::ECInfo)

Guess MO coefficients from core Hamiltonian.

guess_pos_hcore(EC::ECInfo)

Guess MO coefficients for positron from core Hamiltonian.

guess_positron(EC::ECInfo)

Initialize positron MO coefficients as zeroes.

guess_sad(EC::ECInfo)

Guess MO coefficients from atomic densities.